Chlorine in PDB 4nw9: Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V)

The structure of Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V), PDB code: 4nw9 was solved by R.K.Spencer, H.Li, J.S.Nowick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.54 / 1.66
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.220, 68.220, 92.990, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 20.9

The structure of Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V) also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V) (pdb code 4nw9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V), PDB code: 4nw9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl101 b:63.1 occ:1.00 HE1 K:ORN1 2.3 41.6 1.0 HD22 C:LEU14 2.9 54.7 1.0 HD23 C:LEU14 3.2 54.7 1.0 NE K:ORN1 3.3 34.7 1.0 CD2 C:LEU14 3.4 45.6 1.0 O C:HOH204 3.4 37.8 1.0 HA K:VAL16 3.5 35.0 1.0 HG3 K:ORN15 3.5 67.5 1.0 HD2 K:ORN1 3.6 41.6 1.0 HG2 K:ORN1 3.7 43.2 1.0 HD21 C:LEU14 3.8 54.7 1.0 CD K:ORN1 3.9 34.7 1.0 O C:HOH205 4.0 41.8 1.0 O K:ORN15 4.0 31.4 1.0 HA C:LEU14 4.1 34.2 1.0 CA K:VAL16 4.3 29.2 1.0 C K:VAL16 4.3 28.2 1.0 CG K:ORN1 4.4 36.0 1.0 O K:HOH112 4.4 71.1 1.0 CG K:ORN15 4.5 56.3 1.0 C K:ORN15 4.5 31.2 1.0 HB3 C:LEU14 4.5 34.5 1.0 N K:VAL16 4.6 28.4 1.0 O K:HOH110 4.6 66.5 1.0 HD2 K:ORN15 4.7 91.9 1.0 CG C:LEU14 4.8 35.6 1.0 H C:ORN15 4.8 40.1 1.0 HD3 K:ORN1 4.9 41.6 1.0 HG2 K:ORN15 4.9 67.5 1.0 CB C:LEU14 5.0 28.7 1.0 CA C:LEU14 5.0 28.5 1.0 HB2 K:ORN1 5.0 38.4 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl101 b:68.8 occ:1.00 HE1 G:ORN1 2.3 46.4 1.0 HD23 B:LEU14 3.2 49.3 1.0 HD22 B:LEU14 3.2 49.3 1.0 NE G:ORN1 3.2 38.7 1.0 O B:HOH105 3.2 50.7 1.0 O B:HOH103 3.5 44.1 1.0 HD2 G:ORN1 3.5 51.9 1.0 CD2 B:LEU14 3.6 41.1 1.0 HA G:VAL16 3.6 36.7 1.0 HG2 G:ORN15 3.7 66.8 1.0 HG2 G:ORN1 3.8 52.3 1.0 CD G:ORN1 3.9 43.2 1.0 O B:HOH117 3.9 82.2 1.0 HD21 B:LEU14 4.0 49.3 1.0 O G:ORN15 4.0 34.5 1.0 HA B:LEU14 4.0 38.6 1.0 O B:HOH111 4.2 61.5 1.0 C G:VAL16 4.3 33.7 1.0 CA G:VAL16 4.3 30.6 1.0 CG G:ORN1 4.4 43.6 1.0 HE2 G:ORN15 4.6 97.0 1.0 C G:ORN15 4.6 32.6 1.0 H B:ORN15 4.6 40.9 1.0 CG G:ORN15 4.6 55.7 1.0 HB3 B:LEU14 4.6 37.2 1.0 N G:VAL16 4.7 30.3 1.0 HG3 G:ORN15 4.8 66.8 1.0 HD3 G:ORN1 4.8 51.9 1.0 H1 G:ORN15 4.9 97.0 1.0 CG B:LEU14 4.9 44.3 1.0 CA B:LEU14 4.9 32.1 1.0 O B:GLY13 4.9 43.7 1.0 O B:HOH110 5.0 74.4 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Macrocycles Containing ABETA17-23 (Lvf(Mea)Aed) and ABETA30-36 (Aiigl(Orn)V) within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl101 b:70.2 occ:1.00 HE1 J:ORN1 2.3 44.7 1.0 HD22 I:LEU14 3.2 47.2 1.0 NE J:ORN1 3.3 37.2 1.0 O J:HOH207 3.3 69.8 1.0 HG2 J:ORN15 3.4 50.8 1.0 HA J:VAL16 3.4 35.8 1.0 O I:HOH101 3.5 34.2 1.0 HD23 I:LEU14 3.6 47.2 1.0 O I:HOH112 3.6 66.5 1.0 O J:ORN15 3.7 40.0 1.0 CD2 I:LEU14 3.8 39.4 1.0 HD2 J:ORN1 3.9 47.8 1.0 O J:HOH204 3.9 58.3 1.0 HG2 J:ORN1 3.9 53.7 1.0 CA J:VAL16 4.1 29.8 1.0 CD J:ORN1 4.1 39.9 1.0 HD21 I:LEU14 4.1 47.2 1.0 HE2 J:ORN15 4.2 72.4 1.0 C J:VAL16 4.2 34.1 1.0 O J:HOH208 4.2 69.5 1.0 C J:ORN15 4.3 34.0 1.0 CG J:ORN15 4.3 42.3 1.0 N J:VAL16 4.4 29.9 1.0 HA I:LEU14 4.5 27.9 1.0 CG J:ORN1 4.6 44.7 1.0 HG3 J:ORN15 4.7 50.8 1.0 O I:HOH120 4.9 53.0 1.0 HB3 I:LEU14 4.9 31.6 1.0 NE J:ORN15 4.9 60.4 1.0

R.K.Spencer, H.Li, J.S.Nowick. X-Ray Crystallographic Structures of Trimers and Higher-Order Oligomeric Assemblies of A Peptide Derived From A Beta (17-36). J.Am.Chem.Soc. V. 136 5595 2014.
ISSN: ISSN 0002-7863
PubMed: 24669800
DOI: 10.1021/JA5017409